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Molecule
D-Alanine, 1,1-Dimethylethyl Ester, Hydrochloride (1:1)
CAS: 59531-86-1 · C7H16ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59531-86-1
- Molecular Formula
- C7H16ClNO2
- Molecular Mass
- 181.66 g/mol
Identifiers
CAS Registry Number
59531-86-1
SMILES
C[C@@H](N)C(=O)OC(C)(C)C.Cl
InChI Key
WIQIWPPQGWGVHD-NUBCRITNSA-N
InChI
InChI=1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H/t5-;/m1./s1
Names and Synonyms
- D-Alanine, 1,1-Dimethylethyl Ester, Hydrochloride (1:1) Synonym
- D-Alanine, 1,1-dimethylethyl ester, hydrochloride (1:1) Synonym
- D-Alanine, 1,1-dimethylethyl ester, hydrochloride Synonym
- D-Alanine tert-butyl ester hydrochloride Synonym
- tert-Butyl (R)-2-aminopropanoate hydrochloride Synonym
- tert-Butyl D-alaninate hydrochloride Synonym
- (R)-Alanine tert-butyl ester hydrochloride Synonym
- D-Alanine tert-butyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.66 g/mol | CAS Common Chemistry |
| 181.66299999999998 g/mol | RDKit | |
| 181.663 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC(C)(C)C)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H/t5-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WIQIWPPQGWGVHD-NUBCRITNSA-N | CAS Common Chemistry |
| Name | D-Alanine, 1,1-dimethylethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| 52.32 Ų | RDKit | |
| LogP | 1.0970999999999997 | RDKit |
| 1.0971 | RDKit | |
| Molar Refractivity | 46.742400000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 181.086956432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 181.66 g/mol. Edit any field — others recompute live.
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